2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole

C20H22F2N2OS — CID 71072971

IUPAC2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole
SMILESFC1(F)CCN(CCc2ccc(OC3Nc4ccccc4S3)cc2)CC1
InChIInChI=1S/C20H22F2N2OS/c21-20(22)10-13-24(14-11-20)12-9-15-5-7-16(8-6-15)25-19-23-17-3-1-2-4-18(17)26-19/h1-8,19,23H,9-14H2
InChIKeyBZKKXWRSDHZCGU-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.84
Rot. Bonds5

About 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole

2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole (PubChem CID 71072971) has the molecular formula C20H22F2N2OS and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole
PubChem CID71072971
Molecular FormulaC20H22F2N2OS
Molecular Weight376.47 g/mol
Exact Mass376.14
IUPAC Name2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole
SMILESFC1(F)CCN(CCc2ccc(OC3Nc4ccccc4S3)cc2)CC1
InChIInChI=1S/C20H22F2N2OS/c21-20(22)10-13-24(14-11-20)12-9-15-5-7-16(8-6-15)25-19-23-17-3-1-2-4-18(17)26-19/h1-8,19,23H,9-14H2
InChIKeyBZKKXWRSDHZCGU-UHFFFAOYSA-N
XLogP4.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole (CID 71072971) is 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole is FC1(F)CCN(CCc2ccc(OC3Nc4ccccc4S3)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is BZKKXWRSDHZCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS/c21-20(22)10-13-24(14-11-20)12-9-15-5-7-16(8-6-15)25-19-23-17-3-1-2-4-18(17)26-19/h1-8,19,23H,9-14H2.
What are the key properties of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole?
2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 376.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenoxy]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 71072971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).